CID 10047220

170571-01-4

Structural Information

Molecular Formula
C17H12F3N3O4S
SMILES
C1=CC(=CC=C1C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F)C(=O)O
InChI
InChI=1S/C17H12F3N3O4S/c18-17(19,20)15-9-14(10-1-3-11(4-2-10)16(24)25)23(22-15)12-5-7-13(8-6-12)28(21,26)27/h1-9H,(H,24,25)(H2,21,26,27)
InChIKey
WTHNOVFEXONZMI-UHFFFAOYSA-N
Compound name
4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

2
References

59
Patents

411.05005 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.05733 189.3
[M+Na]+ 434.03927 198.8
[M-H]- 410.04277 192.3
[M+NH4]+ 429.08387 198.0
[M+K]+ 450.01321 192.6
[M+H-H2O]+ 394.04731 178.9
[M+HCOO]- 456.04825 200.0
[M+CH3COO]- 470.06390 217.9
[M+Na-2H]- 432.02472 189.4
[M]+ 411.04950 187.8
[M]- 411.05060 187.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.